ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate

C17H27NO4 — CID 70867863

IUPACethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\CCC(=O)N(CC2CCCCO2)CC1
InChIInChI=1S/C17H27NO4/c1-3-21-17(20)13(2)14-7-8-16(19)18(10-9-14)12-15-6-4-5-11-22-15/h15H,3-12H2,1-2H3/b14-13+
InChIKeyKAJKPECQMQLPIV-BUHFOSPRSA-N
MW309.41 g/mol
LogP2.45
Rot. Bonds4

About ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate

ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate (PubChem CID 70867863) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate
PubChem CID70867863
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nameethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\CCC(=O)N(CC2CCCCO2)CC1
InChIInChI=1S/C17H27NO4/c1-3-21-17(20)13(2)14-7-8-16(19)18(10-9-14)12-15-6-4-5-11-22-15/h15H,3-12H2,1-2H3/b14-13+
InChIKeyKAJKPECQMQLPIV-BUHFOSPRSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate (CID 70867863) is ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate is CCOC(=O)/C(C)=C1\CCC(=O)N(CC2CCCCO2)CC1.
What is the InChIKey of ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate?
The InChIKey is KAJKPECQMQLPIV-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H27NO4/c1-3-21-17(20)13(2)14-7-8-16(19)18(10-9-14)12-15-6-4-5-11-22-15/h15H,3-12H2,1-2H3/b14-13+.
What are the key properties of ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate?
ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate has a molecular weight of 309.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-(oxan-2-ylmethyl)-7-oxoazepan-4-ylidene]propanoate is sourced from PubChem (CID 70867863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).